1XD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F30	C25	sing	1.35Å	1.35Å
C25	C24	doub	1.38Å	1.39Å	Aromatic
C25	C26	sing	1.38Å	1.39Å	Aromatic
C24	C23	sing	1.38Å	1.38Å	Aromatic
C26	C27	doub	1.39Å	1.39Å	Aromatic
O22	S20	doub	1.42Å	1.42Å
C23	C28	doub	1.38Å	1.38Å	Aromatic
C23	S20	sing	1.76Å	1.76Å
C27	C28	sing	1.38Å	1.39Å	Aromatic
C27	F29	sing	1.35Å	1.35Å
S20	O21	doub	1.42Å	1.42Å
S20	C3	sing	1.76Å	1.76Å
C4	C3	doub	1.38Å	1.38Å	Aromatic
C4	C5	sing	1.38Å	1.38Å	Aromatic
C3	C2	sing	1.38Å	1.38Å	Aromatic
C5	C6	doub	1.38Å	1.38Å	Aromatic
C2	C1	doub	1.38Å	1.38Å	Aromatic
C6	C1	sing	1.38Å	1.38Å	Aromatic
C6	C7	sing	1.51Å	1.50Å
C7	N8	sing	1.46Å	1.47Å
O10	C9	doub	1.22Å	1.22Å
N8	C9	sing	1.35Å	1.35Å
C9	C11	sing	1.48Å	1.48Å
C11	C19	doub	1.38Å	1.39Å	Aromatic
C11	C12	sing	1.42Å	1.42Å	Aromatic
C19	C18	sing	1.41Å	1.41Å	Aromatic
C12	C13	doub	1.35Å	1.34Å	Aromatic
C18	N17	doub	1.33Å	1.33Å	Aromatic
C18	N14	sing	1.37Å	1.37Å	Aromatic
C13	N14	sing	1.37Å	1.37Å	Aromatic
N17	C16	sing	1.33Å	1.33Å	Aromatic
N14	C15	sing	1.37Å	1.37Å	Aromatic
C16	C15	doub	1.35Å	1.36Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
C13	H5	sing	1.08Å	1.08Å
C15	H6	sing	1.08Å	1.08Å
C24	H7	sing	1.08Å	1.08Å
C26	H8	sing	1.08Å	1.08Å
C28	H9	sing	1.08Å	1.08Å
C1	H10	sing	1.08Å	1.08Å
C2	H11	sing	1.08Å	1.08Å
N8	H12	sing	0.97Å	1.00Å
C12	H13	sing	1.08Å	1.08Å
C16	H14	sing	1.08Å	1.08Å
C19	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F30	C25	C24	120.1°	120.0°
F30	C25	C26	119.9°	120.0°
C24	C25	C26	120.0°	120.0°
C25	C24	C23	119.9°	120.0°
C25	C24	H7	120.1°	120.0°
C25	C26	C27	120.0°	119.9°
C25	C26	H8	120.0°	120.1°
C24	C23	C28	120.2°	120.1°
C24	C23	S20	120.7°	120.0°
C23	C24	H7	120.1°	120.0°
C26	C27	C28	119.8°	119.9°
C26	C27	F29	120.1°	120.0°
C27	C26	H8	120.0°	120.0°
O22	S20	C23	107.8°	106.4°
O22	S20	O21	123.7°	123.2°
O22	S20	C3	106.5°	106.4°
C28	C23	S20	119.1°	120.0°
C23	C28	C27	120.1°	120.0°
C23	C28	H9	119.9°	120.0°
C23	S20	O21	107.7°	106.5°
C23	S20	C3	101.7°	107.2°
C28	C27	F29	120.0°	120.1°
C27	C28	H9	119.9°	120.0°
O21	S20	C3	107.3°	106.4°
S20	C3	C4	119.0°	120.0°
S20	C3	C2	120.7°	120.0°
C3	C4	C5	119.5°	120.0°
C4	C3	C2	120.3°	120.0°
C3	C4	H1	120.3°	120.0°
C4	C5	C6	120.5°	120.0°
C5	C4	H1	120.2°	120.0°
C4	C5	H2	119.8°	120.0°
C3	C2	C1	120.0°	120.0°
C3	C2	H11	120.0°	120.1°
C5	C6	C1	119.9°	120.0°
C5	C6	C7	118.9°	120.0°
C6	C5	H2	119.7°	120.0°
C2	C1	C6	119.6°	120.0°
C2	C1	H10	120.2°	120.0°
C1	C2	H11	120.0°	120.0°
C1	C6	C7	121.1°	120.1°
C6	C1	H10	120.2°	120.0°
C6	C7	N8	114.9°	109.4°
C6	C7	H3	108.1°	109.4°
C6	C7	H4	108.1°	109.5°
C7	N8	C9	121.8°	120.0°
N8	C7	H3	108.1°	109.4°
N8	C7	H4	108.1°	109.5°
C7	N8	H12	119.1°	120.1°
O10	C9	N8	120.5°	120.0°
O10	C9	C11	120.6°	120.0°
N8	C9	C11	118.9°	120.0°
C9	N8	H12	119.1°	119.9°
C9	C11	C19	121.2°	120.4°
C9	C11	C12	119.8°	120.4°
C19	C11	C12	118.9°	119.2°
C11	C19	C18	118.9°	119.1°
C11	C19	H15	120.6°	120.4°
C11	C12	C13	120.8°	120.2°
C11	C12	H13	119.6°	119.9°
C19	C18	N17	132.2°	132.2°
C19	C18	N14	120.1°	119.7°
C18	C19	H15	120.6°	120.4°
C12	C13	N14	120.6°	120.9°
C12	C13	H5	119.7°	119.5°
C13	C12	H13	119.6°	119.9°
N17	C18	N14	107.7°	108.1°
C18	N17	C16	109.6°	109.1°
C18	N14	C13	120.7°	120.8°
C18	N14	C15	107.0°	106.9°
C13	N14	C15	132.3°	132.2°
N14	C13	H5	119.7°	119.6°
N17	C16	C15	108.2°	108.6°
N17	C16	H14	125.9°	125.6°
N14	C15	C16	107.5°	107.2°
N14	C15	H6	126.3°	126.4°
C16	C15	H6	126.2°	126.4°
C15	C16	H14	125.9°	125.7°
H3	C7	H4	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F30	C25	C24	C26	179.9°	179.9°
F30	C25	C24	C23	179.6°	180.0°
F30	C25	C26	C27	180.0°	180.0°
F30	C25	C24	H7	0.4°	0.3°
F30	C25	C26	H8	0.1°	0.3°
C25	C24	C23	H7	180.0°	179.7°
C24	C25	C26	C27	0.1°	0.1°
C25	C24	C23	C28	0.8°	0.3°
C25	C24	C23	S20	179.3°	179.8°
C24	C25	C26	H8	179.9°	179.8°
C26	C25	C24	C23	0.3°	0.1°
C25	C26	C27	H8	180.0°	179.7°
C25	C26	C27	C28	0.1°	0.3°
C25	C26	C27	F29	179.9°	179.7°
C26	C25	C24	H7	179.6°	179.8°
C24	C23	S20	O22	2.7°	156.5°
C24	C23	C28	S20	178.5°	179.9°
C24	C23	C28	C27	0.8°	0.5°
C24	C23	S20	O21	138.2°	23.5°
C24	C23	S20	C3	109.1°	90.0°
C24	C23	C28	H9	179.3°	180.0°
C26	C27	C28	C23	0.3°	0.5°
C26	C27	C28	F29	180.0°	180.0°
C26	C27	C28	H9	179.7°	180.0°
O22	S20	C23	C28	178.8°	23.5°
O22	S20	C23	O21	135.5°	133.0°
O22	S20	C23	C3	111.8°	113.5°
O22	S20	O21	C3	124.4°	122.9°
O22	S20	C3	C4	26.8°	23.6°
O22	S20	C3	C2	154.6°	156.5°
C23	C28	C27	H9	180.0°	179.5°
C23	C28	C27	F29	179.7°	179.5°
C28	C23	S20	O21	43.2°	156.4°
C28	C23	S20	C3	69.4°	90.1°
C28	C23	C24	H7	179.2°	180.0°
S20	C23	C28	C27	179.3°	179.6°
C23	S20	O21	C3	108.9°	114.1°
C23	S20	C3	C4	85.9°	90.0°
C23	S20	C3	C2	92.6°	90.0°
S20	C23	C24	H7	0.7°	0.1°
S20	C23	C28	H9	0.7°	0.0°
C28	C27	C26	H8	179.9°	180.0°
F29	C27	C26	H8	0.1°	0.0°
F29	C27	C28	H9	0.3°	0.0°
O21	S20	C3	C4	161.1°	156.4°
O21	S20	C3	C2	20.4°	23.6°
S20	C3	C4	C2	178.5°	179.9°
S20	C3	C4	C5	179.4°	179.9°
S20	C3	C2	C1	179.4°	179.9°
S20	C3	C4	H1	0.6°	0.3°
S20	C3	C2	H11	0.6°	0.1°
C3	C4	C5	H1	180.0°	179.8°
C3	C4	C5	C6	0.0°	0.0°
C4	C3	C2	C1	0.9°	0.0°
C3	C4	C5	H2	180.0°	180.0°
C4	C3	C2	H11	179.1°	180.0°
C5	C4	C3	C2	0.9°	0.0°
C4	C5	C6	H2	180.0°	180.0°
C4	C5	C6	C1	0.7°	0.0°
C4	C5	C6	C7	179.5°	180.0°
C3	C2	C1	H11	180.0°	180.0°
C3	C2	C1	C6	0.1°	0.0°
C2	C3	C4	H1	179.1°	179.8°
C3	C2	C1	H10	179.9°	179.9°
C5	C6	C1	C2	0.7°	0.0°
C5	C6	C1	C7	178.7°	180.0°
C5	C6	C7	N8	141.4°	90.1°
C6	C5	C4	H1	179.9°	179.7°
C5	C6	C7	H3	97.8°	150.0°
C5	C6	C7	H4	20.6°	30.0°
C5	C6	C1	H10	179.3°	180.0°
C2	C1	C6	H10	180.0°	180.0°
C2	C1	C6	C7	179.4°	180.0°
C1	C6	C7	N8	39.9°	90.0°
C1	C6	C5	H2	179.3°	180.0°
C1	C6	C7	H3	81.0°	29.9°
C1	C6	C7	H4	160.7°	150.0°
C6	C1	C2	H11	179.9°	180.0°
C6	C7	N8	H3	120.8°	119.9°
C6	C7	N8	H4	120.8°	120.0°
C6	C7	N8	C9	85.7°	180.0°
C7	C6	C5	H2	0.5°	0.0°
C6	C7	H3	H4	117.5°	120.1°
C7	C6	C1	H10	0.6°	0.1°
C6	C7	N8	H12	94.3°	0.1°
C7	N8	C9	O10	0.8°	0.0°
C7	N8	C9	H12	180.0°	180.0°
C7	N8	C9	C11	178.9°	180.0°
N8	C7	H3	H4	117.5°	120.0°
O10	C9	N8	C11	179.7°	180.0°
O10	C9	C11	C19	0.2°	0.0°
O10	C9	C11	C12	179.7°	179.1°
O10	C9	N8	H12	179.1°	180.0°
N8	C9	C11	C19	179.5°	180.0°
N8	C9	C11	C12	0.0°	0.9°
C9	N8	C7	H3	153.5°	60.1°
C9	N8	C7	H4	35.1°	60.0°
C9	C11	C19	C12	179.5°	179.1°
C9	C11	C19	C18	179.8°	180.0°
C9	C11	C12	C13	179.8°	179.6°
C11	C9	N8	H12	1.2°	0.0°
C9	C11	C12	H13	0.2°	0.3°
C9	C11	C19	H15	0.2°	0.9°
C11	C19	C18	H15	180.0°	179.1°
C19	C11	C12	C13	0.3°	0.6°
C11	C19	C18	N17	179.7°	179.3°
C11	C19	C18	N14	0.1°	0.6°
C19	C11	C12	H13	179.7°	179.4°
C12	C11	C19	C18	0.2°	0.9°
C11	C12	C13	H13	180.0°	179.9°
C11	C12	C13	N14	0.2°	0.1°
C11	C12	C13	H5	179.8°	179.7°
C12	C11	C19	H15	179.8°	180.0°
C19	C18	N17	N14	179.8°	180.0°
C19	C18	N14	C13	0.1°	0.0°
C19	C18	N17	C16	180.0°	180.0°
C19	C18	N14	C15	179.9°	180.0°
C12	C13	N14	C18	0.0°	0.4°
C12	C13	N14	H5	180.0°	179.7°
C12	C13	N14	C15	180.0°	179.7°
N17	C18	N14	C13	179.9°	180.0°
N17	C18	N14	C15	0.1°	0.1°
C18	N17	C16	C15	0.2°	0.1°
C18	N17	C16	H14	179.8°	180.0°
N17	C18	C19	H15	0.3°	0.2°
C18	N14	C13	C15	180.0°	180.0°
N14	C18	N17	C16	0.1°	0.1°
C18	N14	C15	C16	0.0°	0.0°
C18	N14	C13	H5	180.0°	180.0°
C18	N14	C15	H6	180.0°	180.0°
N14	C18	C19	H15	179.9°	179.7°
C13	N14	C15	C16	180.0°	180.0°
C13	N14	C15	H6	0.0°	0.0°
N14	C13	C12	H13	179.8°	180.0°
N17	C16	C15	N14	0.1°	0.0°
N17	C16	C15	H14	180.0°	179.9°
N17	C16	C15	H6	179.9°	180.0°
N14	C15	C16	H6	180.0°	180.0°
C15	N14	C13	H5	0.0°	0.0°
N14	C15	C16	H14	179.9°	180.0°
H1	C4	C5	H2	0.1°	0.2°
H3	C7	N8	H12	26.5°	120.0°
H4	C7	N8	H12	144.9°	119.9°
H5	C13	C12	H13	0.2°	0.3°
H6	C15	C16	H14	0.1°	0.0°
H10	C1	C2	H11	0.1°	0.0°

Release date:	2014-06-11
Definition date:	2013-07-24
Last modified:	2014-06-06
Release status:	REL
Processing site:	RCSB
Derived from:	4L4M